LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -64.0402 0) to (64.0361 64.0402 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms create_atoms CPU = 0.000427961 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63518 5.63518 4.05 Created 1002 atoms create_atoms CPU = 0.000283957 secs 1002 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 37 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1980 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 37 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.32 | 14.32 | 14.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6580.9347 0 -6580.9347 5831.6119 431 0 -6633.0723 0 -6633.0723 -3156.9708 Loop time of 21.0358 on 1 procs for 431 steps with 1980 atoms 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6580.93470631 -6633.07232647 -6633.07232647 Force two-norm initial, final = 62.764 2.73227e-05 Force max component initial, final = 13.0274 3.04066e-06 Final line search alpha, max atom move = 1 3.04066e-06 Iterations, force evaluations = 431 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.947 | 20.947 | 20.947 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051386 | 0.051386 | 0.051386 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03712 | | | 0.18 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10015 ave 10015 max 10015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76796 ave 76796 max 76796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153592 ave 153592 max 153592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153592 Ave neighs/atom = 77.5717 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.34 | 14.34 | 14.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 431 0 -6633.0723 0 -6633.0723 -3156.9708 33217.136 1431 0 -6633.1712 0 -6633.1712 -670.24023 33107.878 Loop time of 49.387 on 1 procs for 1000 steps with 1980 atoms 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6633.07232647 -6633.17117667 -6633.1711769 Force two-norm initial, final = 83.9006 0.0608432 Force max component initial, final = 61.5248 0.059025 Final line search alpha, max atom move = 0.0909402 0.00536775 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.817 | 48.817 | 48.817 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4522 | | | 0.92 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77694 ave 77694 max 77694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155388 ave 155388 max 155388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155388 Ave neighs/atom = 78.4788 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 37 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6633.1712 0 -6633.1712 -670.24023 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78212 ave 78212 max 78212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156424 ave 156424 max 156424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156424 Ave neighs/atom = 79.002 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -6633.1712 -6633.1712 63.957821 128.08031 4.0416185 -670.24023 -670.24023 2.8528826 -2013.365 -0.20861912 2.3961272 862.84416 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78212 ave 78212 max 78212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156424 ave 156424 max 156424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156424 Ave neighs/atom = 79.002 Neighbor list builds = 0 Dangerous builds = 0 1980 -6633.17117689724 eV 2.39612720593455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:10